A new series of Ba-Co-O perovskite-type oxygen carriers has been successfully synthesized by the microwave-assisted sol-gel method and further applied for producing an O2/CO2 mixture gas. The oxygen adsorption/desorption performance of synthesized samples was studied in a fixed-bed reactor system. Effects of A/B-site substitution on the oxygen desorption performance of Ba-Co-O–based perovskites...

Gas storage/separation is a typical application of porous materials such as metal organic frameworks (MOFs). The adsorption/separation behavior results from the host-guest and/or guest-guest interaction and equilibration (host, porous material; guest, adsorbates). Although the driving forces for gas adsorption have been investigated, a detailed picture of interactions between gas molecules and ...

cobalt chromite (cocr2o4) with normal spinel structure, shows catalytic activity for oxidation of unburned methane in the natural gas vehilcles (ngv). in this study, cocr2o4 nanoparticles were synthesized through a conventional co-precipitation technique and investigated for the catalytic combustion of methane. cobalt nitrate hexahydrate, chromium nitrate nonahydrate and ammonia solution (25%) ...

A most basic and puzzling enigma in surface science is the description of the dissociative adsorption of O2 at the (111) surface of Al. Already for the sticking curve alone, the disagreement between experiment and results of state-of-the-art first-principles calculations can hardly be more dramatic. In this paper we show that this is caused by hitherto unaccounted spin selection rules, which gi...

In this work we perform a theoretical study of dehydrogenation process CH4 on O2– in both molecular and dissociative states - previously adsorbed Cr2O3(0001). Calculations are based Density Functional Theory (DFT). The results show the methanol formation form adsorption O2 state with formationenergy5:14 eV. Also formaldehyde was formed by reaction CH2with O2(Eads=6:09 eV) dioxymethylene Cr2O3(0...

Zinc oxide varistors are very complex systems, and the dominant mechanism of voltage barrier formation in these systems has not been well established. Yet the MNDO quantum mechanical theoretical calculation was used in this work to determine the most probable defect type at the surface of a ZnO cluster. The proposed model represents well the semiconducting nature as well as the defects at the Z...

The adsorption of O2/H2O molecules on the ZnO nanowire (NW) surface results in the long lifetime of photo-generated carriers and thus benefits ZnO NW-based ultraviolet photodetectors by suppressing the dark current and improving the photocurrent gain, but the slow adsorption process also leads to slow detector response time. Here we show that a thermally evaporated copper phthalocyanine film is...

In this study, electronic structures of ground state of pure vanadium sub-nano clusters, Vn (n=2-5), and their interactions with small ligands for example CO and triplet O2 molecules are investigated by using density functional theory (DFT) calibration at the mPWPW91/QZVP level of theory. The favorable orientations of these ligands in interaction with pure vanadium sub-nano clusters were determ...

Using vibrationally resolved ultraviolet photoelectron spectroscopy, we studied oxygen adsorption on W monomer anions. Three oxygen atoms are atomically bound in a WO3- compound, whereas in WO4- the fourth oxygen atom is attached to the oxygen, forming a di-oxygen species, implying that atom to molecule transition of O2 takes place when the number of oxygen atoms attached to a W monomer anion e...